3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride

C77H76Cl5N5O8S3 — CID 161412240

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.Cl.Cl.O=Cc1ccc(C2CCCCC2)cc1O.O=c1oc2cc(C3CCCCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(C3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.Oc1cccc(C2CCNCC2)c1
InChIInChI=1S/C22H18ClNO2S.C21H17ClN2O2S.C13H16O2.C11H15NO.C10H8ClNOS.2ClH/c23-17-7-4-8-19-20(17)24-21(27-19)16-11-15-10-9-14(12-18(15)26-22(16)25)13-5-2-1-3-6-13;22-16-2-1-3-18-19(16)24-20(27-18)15-10-14-5-4-13(11-17(14)26-21(15)25)12-6-8-23-9-7-12;14-9-12-7-6-11(8-13(12)15)10-4-2-1-3-5-10;13-11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;;/h4,7-13H,1-3,5-6H2;1-5,10-12,23H,6-9H2;6-10,15H,1-5H2;1-3,8-9,12-13H,4-7H2;2-4H,5H2,1H3;2*1H
InChIKeyZQBQCVQYKGAJEU-UHFFFAOYSA-N
MW1472.95 g/mol
LogP21.00
Rot. Bonds9

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride

3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride (PubChem CID 161412240) has the molecular formula C77H76Cl5N5O8S3 and a molecular weight of 1472.95 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride
PubChem CID161412240
Molecular FormulaC77H76Cl5N5O8S3
Molecular Weight1472.95 g/mol
Exact Mass1469.33
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride
SMILESCC(=O)Cc1nc2c(Cl)cccc2s1.Cl.Cl.O=Cc1ccc(C2CCCCC2)cc1O.O=c1oc2cc(C3CCCCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(C3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.Oc1cccc(C2CCNCC2)c1
InChIInChI=1S/C22H18ClNO2S.C21H17ClN2O2S.C13H16O2.C11H15NO.C10H8ClNOS.2ClH/c23-17-7-4-8-19-20(17)24-21(27-19)16-11-15-10-9-14(12-18(15)26-22(16)25)13-5-2-1-3-6-13;22-16-2-1-3-18-19(16)24-20(27-18)15-10-14-5-4-13(11-17(14)26-21(15)25)12-6-8-23-9-7-12;14-9-12-7-6-11(8-13(12)15)10-4-2-1-3-5-10;13-11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;;/h4,7-13H,1-3,5-6H2;1-5,10-12,23H,6-9H2;6-10,15H,1-5H2;1-3,8-9,12-13H,4-7H2;2-4H,5H2,1H3;2*1H
InChIKeyZQBQCVQYKGAJEU-UHFFFAOYSA-N
XLogP21.00
TPSA197.75 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.95
LogP ≤ 521.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(4-formyl-3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-propan-2-ylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-[2-(propan-2-ylamino)ethyl]chromen-2-one;dichloromethane;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)-N-propan-2-ylacetamide;methane;oxolane;3-[2-(propan-2-ylamino)ethyl]phenol
CID 157182781
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;4-formyl-3-hydroxybenzoic acid;2-hydroxy-4-(4-methylpiperazine-1-carbonyl)benzaldehyde;1-methylpiperazine
CID 157505375
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-[(dimethylamino)methyl]chromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-[(dimethylamino)methyl]-2-hydroxybenzaldehyde;3-[(dimethylamino)methyl]phenol;3-hydroxybenzaldehyde
CID 158103842
[3-(4-Chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperazine-1-carboxylate;[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] piperidine-1-carboxylate;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;dichloromethane;2,4-dihydroxybenzaldehyde;(4-formyl-3-hydroxyphenyl) piperidine-1-carboxylate
CID 159386257
3-(1,3-Benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;1-(1,3-benzothiazol-2-yl)propan-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
CID 159508700
Tert-butyl 2-(4-chloro-1,3-benzothiazol-2-yl)acetate;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-1-ylchromen-2-one;2-hydroxy-4-piperidin-1-ylbenzaldehyde;dihydrochloride
CID 160731631

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride (CID 161412240) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride is CC(=O)Cc1nc2c(Cl)cccc2s1.Cl.Cl.O=Cc1ccc(C2CCCCC2)cc1O.O=c1oc2cc(C3CCCCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2cc(C3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.Oc1cccc(C2CCNCC2)c1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride?
The InChIKey is ZQBQCVQYKGAJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S.C21H17ClN2O2S.C13H16O2.C11H15NO.C10H8ClNOS.2ClH/c23-17-7-4-8-19-20(17)24-21(27-19)16-11-15-10-9-14(12-18(15)26-22(16)25)13-5-2-1-3-6-13;22-16-2-1-3-18-19(16)24-20(27-18)15-10-14-5-4-13(11-17(14)26-21(15)25)12-6-8-23-9-7-12;14-9-12-7-6-11(8-13(12)15)10-4-2-1-3-5-10;13-11-3-1-2-10(8-11)9-4-6-12-7-5-9;1-6(13)5-9-12-10-7(11)3-2-4-8(10)14-9;;/h4,7-13H,1-3,5-6H2;1-5,10-12,23H,6-9H2;6-10,15H,1-5H2;1-3,8-9,12-13H,4-7H2;2-4H,5H2,1H3;2*1H.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride has a molecular weight of 1472.95 g/mol, XLogP of 21.00, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-cyclohexylchromen-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperidin-4-ylchromen-2-one;1-(4-chloro-1,3-benzothiazol-2-yl)propan-2-one;4-cyclohexyl-2-hydroxybenzaldehyde;3-piperidin-4-ylphenol;dihydrochloride is sourced from PubChem (CID 161412240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).